6,7-bis(dodecylsulfanyl)naphthalene-2,3-dicarbonitrile

C36H54N2S2 — CID 14914662

IUPAC6,7-bis(dodecylsulfanyl)naphthalene-2,3-dicarbonitrile
SMILESCCCCCCCCCCCCSc1cc2cc(C#N)c(C#N)cc2cc1SCCCCCCCCCCCC
InChIInChI=1S/C36H54N2S2/c1-3-5-7-9-11-13-15-17-19-21-23-39-35-27-31-25-33(29-37)34(30-38)26-32(31)28-36(35)40-24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3
InChIKeyYVCNHLNAGSLBTI-UHFFFAOYSA-N
MW578.98 g/mol
LogP12.61
Rot. Bonds24

About 6,7-bis(dodecylsulfanyl)naphthalene-2,3-dicarbonitrile

6,7-bis(dodecylsulfanyl)naphthalene-2,3-dicarbonitrile (PubChem CID 14914662) has the molecular formula C36H54N2S2 and a molecular weight of 578.98 g/mol. Its IUPAC name is 6,7-bis(dodecylsulfanyl)naphthalene-2,3-dicarbonitrile.

Molecular Properties

Compound Name6,7-bis(dodecylsulfanyl)naphthalene-2,3-dicarbonitrile
PubChem CID14914662
Molecular FormulaC36H54N2S2
Molecular Weight578.98 g/mol
Exact Mass578.37
IUPAC Name6,7-bis(dodecylsulfanyl)naphthalene-2,3-dicarbonitrile
SMILESCCCCCCCCCCCCSc1cc2cc(C#N)c(C#N)cc2cc1SCCCCCCCCCCCC
InChIInChI=1S/C36H54N2S2/c1-3-5-7-9-11-13-15-17-19-21-23-39-35-27-31-25-33(29-37)34(30-38)26-32(31)28-36(35)40-24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3
InChIKeyYVCNHLNAGSLBTI-UHFFFAOYSA-N
XLogP12.61
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.98
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-bis(dodecylsulfanyl)naphthalene-2,3-dicarbonitrile?
The IUPAC name of 6,7-bis(dodecylsulfanyl)naphthalene-2,3-dicarbonitrile (CID 14914662) is 6,7-bis(dodecylsulfanyl)naphthalene-2,3-dicarbonitrile.
What is the SMILES notation for 6,7-bis(dodecylsulfanyl)naphthalene-2,3-dicarbonitrile?
The canonical SMILES for 6,7-bis(dodecylsulfanyl)naphthalene-2,3-dicarbonitrile is CCCCCCCCCCCCSc1cc2cc(C#N)c(C#N)cc2cc1SCCCCCCCCCCCC.
What is the InChIKey of 6,7-bis(dodecylsulfanyl)naphthalene-2,3-dicarbonitrile?
The InChIKey is YVCNHLNAGSLBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N2S2/c1-3-5-7-9-11-13-15-17-19-21-23-39-35-27-31-25-33(29-37)34(30-38)26-32(31)28-36(35)40-24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3.
What are the key properties of 6,7-bis(dodecylsulfanyl)naphthalene-2,3-dicarbonitrile?
6,7-bis(dodecylsulfanyl)naphthalene-2,3-dicarbonitrile has a molecular weight of 578.98 g/mol, XLogP of 12.61, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis(dodecylsulfanyl)naphthalene-2,3-dicarbonitrile is sourced from PubChem (CID 14914662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).